title: First-principles study on stability and photoelectron spectroscopy of Ga(n)As2(n = 1-9) clusters.
abstract: The stability and photoelectron spectroscopy of the Ga(n)As2(n=1-9) clusters have been studied by using first-principles based on density functional theory (DFT). Our calculations reveal that the stabilities of the Ga(n)As2(n=1-9) clusters tend to increase with the increase of the number of total atoms. The calculated second-order difference values of the binding energy show a certain law of even-odd alternation, and the value of the even-numbered clusters is much larger than those of the odd-numbered ones. The energy gap Egap also shows a certain law of even-odd alternation, i.e. the Egap of the even-numbered clusters is much larger than the odd-numbered ones. The Egap of the clusters is between 0.2 eV and 0.6 eV, it will provide a reference for GaAs defect level research. The Ga(n)As2(n=1-9) clusters are potential to detect and emit THz radiation due to their ground-state vibration frequency are in THz range.
authors.affiliation: Department of Applied Physics, Xi'an University of Technology, Xi'an 710054, China. Electronic address: mademing@xaut.edu.cn.
authors.forename: Deming
authors.initials: D
authors.lastname: Ma
authors.forename: Hongbo
authors.initials: H
authors.lastname: Qiao
authors.forename: Wei
authors.initials: W
authors.lastname: Shi
authors.forename: Enling
authors.initials: E
authors.lastname: Li
authors.forename: Youheng
authors.initials: Y
authors.lastname: Ma
authors.forename: Wei
authors.initials: W
authors.lastname: Wang
mesh_terms: D001152:Arsenicals / Q000737:chemistry*; D005708:Gallium / Q000737:chemistry*; D008958:Models, Molecular; D056951:Photoelectron Spectroscopy; D011789:Quantum Theory
chemical_list: D001152:Arsenicals; C043055:gallium arsenide; D005708:Gallium
keywords: Density functional theory; Ga(n)As(2) clusters; Photoelectron spectroscopy; Structure and stability